3-[[2-(3-bromophenyl)-2-methylpropyl]amino]propanoic acid

C13H18BrNO2 — CID 115218396

IUPAC3-[[2-(3-bromophenyl)-2-methylpropyl]amino]propanoic acid
SMILESCC(C)(CNCCC(=O)O)c1cccc(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-13(2,9-15-7-6-12(16)17)10-4-3-5-11(14)8-10/h3-5,8,15H,6-7,9H2,1-2H3,(H,16,17)
InChIKeyMRORMNJTZUFNPN-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.79
Rot. Bonds6

About 3-[[2-(3-bromophenyl)-2-methylpropyl]amino]propanoic acid

3-[[2-(3-bromophenyl)-2-methylpropyl]amino]propanoic acid (PubChem CID 115218396) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-[[2-(3-bromophenyl)-2-methylpropyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(3-bromophenyl)-2-methylpropyl]amino]propanoic acid
PubChem CID115218396
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name3-[[2-(3-bromophenyl)-2-methylpropyl]amino]propanoic acid
SMILESCC(C)(CNCCC(=O)O)c1cccc(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-13(2,9-15-7-6-12(16)17)10-4-3-5-11(14)8-10/h3-5,8,15H,6-7,9H2,1-2H3,(H,16,17)
InChIKeyMRORMNJTZUFNPN-UHFFFAOYSA-N
XLogP2.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[2-(3-bromophenyl)-2-methylpropyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methylbutanoic acid
CID 115220974
3-[[2-(5-bromo-2-methylphenyl)-2-methylpropyl]amino]propanoic acid
CID 115218391
2-(3-bromophenyl)-N-(chloromethyl)-2-methylpropan-1-amine
CID 115263709
N-[2-(3-bromophenyl)-2-methylpropyl]-3-chloropropanamide
CID 115162745
1-amino-3-[2-(3-bromophenyl)-2-methylpropyl]urea
CID 115193202
3-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid
CID 115164417
methyl 2-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-oxoacetate
CID 115142674
(2S)-2-amino-N-[2-(3-bromophenyl)-2-methylpropyl]-3,3-dimethylbutanamide
CID 119767554
2-amino-N-[2-(3-bromophenyl)-2-methylpropyl]-3-hydroxypropanamide
CID 115180213
N-[2-(3-bromophenyl)-2-methylpropyl]-2-cyanoacetamide
CID 115173449
N,N-dimethyl-3-[(2-methyl-2-phenylpropyl)amino]propanamide
CID 54886707
3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]carbamoylamino]propanoic acid
CID 122000298

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-bromophenyl)-2-methylpropyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(3-bromophenyl)-2-methylpropyl]amino]propanoic acid (CID 115218396) is 3-[[2-(3-bromophenyl)-2-methylpropyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(3-bromophenyl)-2-methylpropyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(3-bromophenyl)-2-methylpropyl]amino]propanoic acid is CC(C)(CNCCC(=O)O)c1cccc(Br)c1.
What is the InChIKey of 3-[[2-(3-bromophenyl)-2-methylpropyl]amino]propanoic acid?
The InChIKey is MRORMNJTZUFNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-13(2,9-15-7-6-12(16)17)10-4-3-5-11(14)8-10/h3-5,8,15H,6-7,9H2,1-2H3,(H,16,17).
What are the key properties of 3-[[2-(3-bromophenyl)-2-methylpropyl]amino]propanoic acid?
3-[[2-(3-bromophenyl)-2-methylpropyl]amino]propanoic acid has a molecular weight of 300.20 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-bromophenyl)-2-methylpropyl]amino]propanoic acid is sourced from PubChem (CID 115218396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).